tert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate

C21H22BrN3O3 — CID 166137868

IUPACtert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc3c(c2)CCC3(C)O)c2cc(Br)cnc21
InChIInChI=1S/C21H22BrN3O3/c1-20(2,3)28-19(26)25-18-15(10-14(22)11-23-18)17(24-25)13-5-6-16-12(9-13)7-8-21(16,4)27/h5-6,9-11,27H,7-8H2,1-4H3
InChIKeyOIMTVKMWDSIBIH-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.80
Rot. Bonds1

About tert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate

tert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate (PubChem CID 166137868) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate
PubChem CID166137868
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Nametert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc3c(c2)CCC3(C)O)c2cc(Br)cnc21
InChIInChI=1S/C21H22BrN3O3/c1-20(2,3)28-19(26)25-18-15(10-14(22)11-23-18)17(24-25)13-5-6-16-12(9-13)7-8-21(16,4)27/h5-6,9-11,27H,7-8H2,1-4H3
InChIKeyOIMTVKMWDSIBIH-UHFFFAOYSA-N
XLogP4.80
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 73013576
tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate
CID 67517467
tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 171487998
tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate
CID 176584788
tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate
CID 134327843
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-ylpyrrolo[3,2-c]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridine-1-carboxylate
CID 135286433
tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 70980192
tert-butyl 6-(3-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155426356
tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 121207730
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-1-carboxylate
CID 171503202
tert-butyl 5-bromo-3-cyanoindazole-1-carboxylate
CID 163203492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate (CID 166137868) is tert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2ccc3c(c2)CCC3(C)O)c2cc(Br)cnc21.
What is the InChIKey of tert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate?
The InChIKey is OIMTVKMWDSIBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-20(2,3)28-19(26)25-18-15(10-14(22)11-23-18)17(24-25)13-5-6-16-12(9-13)7-8-21(16,4)27/h5-6,9-11,27H,7-8H2,1-4H3.
What are the key properties of tert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate?
tert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate has a molecular weight of 444.33 g/mol, XLogP of 4.80, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-(1-hydroxy-1-methyl-2,3-dihydroinden-5-yl)pyrazolo[5,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 166137868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).